Ph.D., 1996, The Hebrew University of Jerusalem M.Sc., 1990 , Moscow State University

Physical Chemistry

Open-shell species: A challenge to electronic structure theory

Our research is focused on theoretical modeling of open-shell species. Since chemical transformations involve bond-breaking, radicals and diradicals are often encountered as reaction intermediates or transition states. Therefore, they play a central role in mechanistic understanding of processes important in the environment, synthetic chemistry, material science, biochemistry, etc. Since these open-shell species are often very reactive and short-lived, their experimental observations are difficult. That is why electronic structure theory is a valuable tool for studying their properties.

E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov The effect of oxidation on the electronic structure of the green fluorescent protein chromophore J. Chem. Phys. 132, 115104 (2010) K.B. Bravaya, O. Kostko, M. Ahmed, and A.I. Krylov The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers Phys. Chem. Chem. Phys. 12, 2292 2307 (2010) H. Reisler and A.I. Krylov Interacting Rydberg and valence states in radicals and molecules: Experimental and theoretical studies Int. Rev. Phys. Chem. 28, 267 (2009) J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, and R.E. Continetti The role of excited state topology in three-body dissociation of sym-triazine Science 321, 826 (2008) A. I. Krylov Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space Ann. Rev. Phys. Chem. 59, 433 (2008) A. I. Krylov The spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond-breaking, diradicals, and triradicals Acc. Chem. Res. 39, 83 (2006) A. I. Krylov Triradicals

J. Phys. Chem. A 109, 10638 (2005)